N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C22H30N2O4S2 — CID 2290295

IUPACN-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1cccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H30N2O4S2/c1-17-9-11-20(12-10-17)30(26,27)24(18-7-6-8-19(15-18)28-5)16-21(25)23-13-14-29-22(2,3)4/h6-12,15H,13-14,16H2,1-5H3,(H,23,25)
InChIKeyAMJRHDIKEPOLTD-UHFFFAOYSA-N
MW450.63 g/mol
LogP3.85
Rot. Bonds9

About N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 2290295) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID2290295
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1cccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H30N2O4S2/c1-17-9-11-20(12-10-17)30(26,27)24(18-7-6-8-19(15-18)28-5)16-21(25)23-13-14-29-22(2,3)4/h6-12,15H,13-14,16H2,1-5H3,(H,23,25)
InChIKeyAMJRHDIKEPOLTD-UHFFFAOYSA-N
XLogP3.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2896407
N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2286892
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880679
N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2286537
N-(2,4-dimethylphenyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3139283
N-(2,4-dimethoxyphenyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1102420
N-[4-(diethylsulfamoyl)phenyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126259402
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1356995
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30213762
2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100797142
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-ethylacetamide
CID 3139093
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 2290295) is N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1cccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is AMJRHDIKEPOLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-17-9-11-20(12-10-17)30(26,27)24(18-7-6-8-19(15-18)28-5)16-21(25)23-13-14-29-22(2,3)4/h6-12,15H,13-14,16H2,1-5H3,(H,23,25).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 450.63 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2290295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).